Compound Detail
CHEMBL318177
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CC1(C)C2CCC1(CCS(=O)(=O)NC(Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL318177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNPJLUMJGJWVKP-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
581.8
MW (Da)
0.69
ALogP
7
HBA
3
HBD
170.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.92 | 7.715 | 12.0 | 2 |
| Trypsin II CHEMBL4472 | Ki | 6.66 | 6.51 | 220.0 | 2 |
| Coagulation factor X CHEMBL3656 | Ki | 5.96 | 5.565 | 1100.0 | 2 |
| Plasminogen CHEMBL1801 | Ki | 4.85 | 4.695 | 14000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against thrombin | 9301673 |
| Prothrombin | Ki | = | 31.0 | nM | 7.51 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 220.0 | nM | 6.66 | Inhibitory activity against trypsin | 9301673 |
| Trypsin II | Ki | = | 440.0 | nM | 6.36 | Inhibitory activity against trypsin | 9301673 |
| Coagulation factor X | Ki | = | 1100.0 | nM | 5.96 | Inhibitory activity against coagulation factor X. | 9301673 |
| Coagulation factor X | Ki | = | 6700.0 | nM | 5.17 | Inhibitory activity against coagulation factor X. | 9301673 |
| Plasminogen | Ki | = | 14000.0 | nM | 4.85 | Inhibitory activity against plasmin | 9301673 |
| Plasminogen | Ki | = | 29000.0 | nM | 4.54 | Inhibitory activity against plasmin | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | Prothrombin | 2 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 2 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 2 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 2 |
Data from ChEMBL 36 via Core Engine